Dimethylphthalate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Dimethylphthalate
Accession Number
DB13336
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Dimethyl phthalate
External IDs
NSC-15398
Categories
UNII
08X7F5UDJM
CAS number
131-11-3
Weight
Average: 194.184
Monoisotopic: 194.057908808
Chemical Formula
C10H10O4
InChI Key
NIQCNGHVCWTJSM-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
IUPAC Name
1,2-dimethyl benzene-1,2-dicarboxylate
SMILES
COC(=O)C1=CC=CC=C1C(=O)OC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11233
ChemSpider
13837329
BindingDB
50090983
ChEBI
4609
ChEMBL
CHEMBL323348
Wikipedia
Dimethyl_phthalate
ATC Codes
P03BX02 — Dimethylphthalate

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.09 mg/mLALOGPS
logP1.96ALOGPS
logP1.98ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.11 m3·mol-1ChemAxon
Polarizability19.39 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-014i-4900000000-8f6b7990a7ff0c457426
GC-MS Spectrum - EI-BGC-MSsplash10-03di-4900000000-4b5a7315902788fc4921
GC-MS Spectrum - EI-BGC-MSsplash10-03di-4900000000-bf5f1bff942c9a67e0dc
GC-MS Spectrum - EI-BGC-MSsplash10-03di-1900000000-b47c903ab98e49f0056a
GC-MS Spectrum - CI-BGC-MSsplash10-03dj-0900000000-a563da8e92c894b54d40
GC-MS Spectrum - EI-BGC-MSsplash10-03di-3900000000-e194a5ec6782fe9c8422
GC-MS Spectrum - EI-BGC-MSsplash10-03di-3900000000-cbc240470004eaf36e39
Mass Spectrum (Electron Ionization)MSsplash10-03di-5900000000-c9e53f21e2d71bd53b8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-e28cad3fb0aa046c7359
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-6d3539313a4f94a36894
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-b83c6a1b33adc5b2b008
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-7a5db9a65e7ae849df28
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-08j0-4900000000-a2f666b3eb48d44433f2
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a74-9700000000-ca3df3c80bc8fb799ec7
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-002g-9100000000-c25dca7bd8a39ec5ab15
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0iml-9000000000-fa059e88f109c84e6767
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0ik9-9000000000-dffbad3fff43b73a5a74
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
Benzoyl derivatives / Dicarboxylic acids and derivatives / Methyl esters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzoate ester / Benzoyl / Dicarboxylic acid or derivatives / Methyl ester / Carboxylic acid ester / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
2-hydroxyisophthalic acid (CHEBI:4609) / Insect repellents (C11233)

Drug created on June 23, 2017 14:40 / Updated on June 04, 2019 07:50